5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 377569
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-3-11-15(5-4-10(2)20-11)25-8-16(22)21-7-13-12(18-9-19-13)6-14(21)17(23)24/h4-5,9,14H,3,6-8H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: ARMJVSOXURBIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.146335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1604364
• LogD (pH = 7.4): -2.7878628
• Log P: -2.0201435
• 摩尔折射率: 88.047 cm^3
• 极化性: 34.0117 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.2
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 5